Dataset of Molecular Dynamics Simulation and MM/GBSA Calculation of Compound 14XS

The complete dataset of all three replicates of the Molecular Dynamics Simulation and MM/GBSA Estimation of Compound 14XS. Supplemental Material to the research "Integrating Structure-Based Genetic Algorithms and Deep Reinforcement Learning for the De Novo Discovery of Novel BACE1 Inhibitors". This compressed folder includes: + Raw and processed Molecular Dynamics trajectory files of each replicate in corresponding folders (e. g. meᵣep1. xtc (raw MD trajectory) ; centered. xtc (centered file) ; mdₚrocessed (processed XTC file) ) + All supporting files of each MD runs (TPR files, MDP files, GRO files, CPT files, TOP files, ITP files) + XVG files and PNG images of each replicate's Protein backbone RMSD and Ligand RMSD + MMGBSA. IN file specifying input of MMGBSA calculations + MMGBSA calculation results (COMPACTMMXSARESULTS. mmxsa; FINALDECOMPMMPBSA. dat; FINALRESULTSMMPBSA. dat) and log files + MMGBSA summary files (CLEANFINALDECOMPMMPBSA. csv) + VMD's hydrogen bonds occupancies processed files and images: hbonds. dat, hbonds-details. dat, and 14ᵣep*dyad. png provide information on ligand's hydrogen bond interactions with the catalytic dyad, and hbondsₚrotein. dat, hbonds-detailsₚrotein. dat, and 14ₚroteinᵣep*. png provide information on ligand's hydrogen bond interactions with any residuals